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ID: ALA464613
Max Phase: Preclinical
Molecular Formula: C21H33NO2
Molecular Weight: 331.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC/C(C)=C\C(=O)NCCc1ccc(O)cc1
Standard InChI: InChI=1S/C21H33NO2/c1-3-4-5-6-7-8-9-10-18(2)17-21(24)22-16-15-19-11-13-20(23)14-12-19/h11-14,17,23H,3-10,15-16H2,1-2H3,(H,22,24)/b18-17-
Standard InChI Key: NBUAIVBXANEDGZ-ZCXUNETKSA-N
Associated Targets(Human)
Neutrophil 395 Activities
CCRF-CEM 65223 Activities
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MOLT-4 49676 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Trypanosoma cruzi 99888 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 331.50 | Molecular Weight (Monoisotopic): 331.2511 | AlogP: 5.14 | #Rotatable Bonds: 12 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 5.85 | CX LogD: 5.84 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: 0.56 |
References
| 1. Gutiérrez M, Capson TL, Guzman HM, Gonzalez J, Ortega-Barría E, Quiñoa E, Riguera R.. (2006) Antiplasmodial metabolites isolated from the marine octocoral Muricea austera., 69 (10): [PMID:17067146] [10.1021/np060007f] |
| 2. Huang CY, Tseng YJ, Chokkalingam U, Hwang TL, Hsu CH, Dai CF, Sung PJ, Sheu JH.. (2016) Bioactive Isoprenoid-Derived Natural Products from a Dongsha Atoll Soft Coral Sinularia erecta., 79 (5): [PMID:27142697] [10.1021/acs.jnatprod.5b01142] |
Source
Source(1):